Hello,
For some molecules I am getting this error when trying to use this basis set:
bas_tag_lib: failed to locate basis s_d-aug-cc-pvdz in file
/software/nwchem/6.5/src/basis/libraries/
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bas_tag_lib: no such basis available 0
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current input line :
26: task dft property
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There is an error in the input file
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I have gotten this to work with other molecules so I don't understand what's going wrong. Here is my input file:
title "Molecule 01 Optical Rotation"
geometry
C -1.16358241 0.32008019 -0.19648065
C -0.16214742 -0.51891423 0.49690163
S 0.45794565 1.16031936 0.02905639
H -0.29153968 -0.61437322 1.57110681
H -1.40714130 0.07285772 -1.22451386
H -1.98109967 0.74230747 0.37711111
C 0.43703646 -1.72717401 -0.18172541
H -0.21934100 -2.59489678 -0.04869341
H 0.56535483 -1.55073248 -1.25170288
H 1.41280470 -1.97362421 0.24252841
end
basis spherical
* library d-aug-cc-pvdz
end
dft
xc b3lyp
grid xfine
direct
noio
end
property
response 1 0.1283474
end
task dft property
Any help you could offer would be greatly appreciated!
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